2-bromo-4,6-dinitrobenzene-1,3-diol

C6H3BrN2O6 — CID 18958398

IUPAC2-bromo-4,6-dinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(Br)c1O
InChIInChI=1S/C6H3BrN2O6/c7-4-5(10)2(8(12)13)1-3(6(4)11)9(14)15/h1,10-11H
InChIKeyUZZWPKWRHVNQHU-UHFFFAOYSA-N
MW279.00 g/mol
LogP1.68
Rot. Bonds2

About 2-bromo-4,6-dinitrobenzene-1,3-diol

2-bromo-4,6-dinitrobenzene-1,3-diol (PubChem CID 18958398) has the molecular formula C6H3BrN2O6 and a molecular weight of 279.00 g/mol. Its IUPAC name is 2-bromo-4,6-dinitrobenzene-1,3-diol.

Molecular Properties

Compound Name2-bromo-4,6-dinitrobenzene-1,3-diol
PubChem CID18958398
Molecular FormulaC6H3BrN2O6
Molecular Weight279.00 g/mol
Exact Mass277.92
IUPAC Name2-bromo-4,6-dinitrobenzene-1,3-diol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(Br)c1O
InChIInChI=1S/C6H3BrN2O6/c7-4-5(10)2(8(12)13)1-3(6(4)11)9(14)15/h1,10-11H
InChIKeyUZZWPKWRHVNQHU-UHFFFAOYSA-N
XLogP1.68
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.00
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trinitrobenzene-1,3-diol
CID 20534541
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
thorium;2,4,6-trinitrophenol
CID 88723018
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
2-bromo-3-methyl-6-nitrophenol;ethane
CID 143941007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-dinitrobenzene-1,3-diol?
The IUPAC name of 2-bromo-4,6-dinitrobenzene-1,3-diol (CID 18958398) is 2-bromo-4,6-dinitrobenzene-1,3-diol.
What is the SMILES notation for 2-bromo-4,6-dinitrobenzene-1,3-diol?
The canonical SMILES for 2-bromo-4,6-dinitrobenzene-1,3-diol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(Br)c1O.
What is the InChIKey of 2-bromo-4,6-dinitrobenzene-1,3-diol?
The InChIKey is UZZWPKWRHVNQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O6/c7-4-5(10)2(8(12)13)1-3(6(4)11)9(14)15/h1,10-11H.
What are the key properties of 2-bromo-4,6-dinitrobenzene-1,3-diol?
2-bromo-4,6-dinitrobenzene-1,3-diol has a molecular weight of 279.00 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-dinitrobenzene-1,3-diol is sourced from PubChem (CID 18958398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).